element(s): ['Fe', 'Nb'] AFLOW prototype label: A2B_oC24_63_acg_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'z3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0192', '1.7439632', '1.6306383', '0.8336312', '0.66503338', '0.94252422', '0.25221723', '0.086011558'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0. 0.8336312 0.25 ] [0.25221723 0.08601156 0.25 ] [0. 0.66503338 0.94252422]] spacegroup = 63 cell = [[5.0192, 0, 0], [0, 8.7533, 0], [0, 0, 8.1845]] ========================================= Step Time Energy fmax BFGS: 0 19:49:59 -133.576031 3.285906 BFGS: 1 19:49:59 -134.583230 3.180220 BFGS: 2 19:49:59 -134.988126 3.069347 BFGS: 3 19:49:59 -135.361904 2.950876 BFGS: 4 19:49:59 -135.726608 2.829377 BFGS: 5 19:50:00 -136.082768 2.706912 BFGS: 6 19:50:00 -136.428547 2.584634 BFGS: 7 19:50:00 -136.762131 2.463252 BFGS: 8 19:50:00 -137.082177 2.343211 BFGS: 9 19:50:00 -137.387818 2.224785 BFGS: 10 19:50:00 -137.678567 2.108136 BFGS: 11 19:50:00 -137.954203 1.993359 BFGS: 12 19:50:00 -138.214681 1.880503 BFGS: 13 19:50:00 -138.460077 1.769588 BFGS: 14 19:50:00 -138.690538 1.660619 BFGS: 15 19:50:00 -138.906255 1.553587 BFGS: 16 19:50:00 -139.107449 1.448480 BFGS: 17 19:50:00 -139.294357 1.345279 BFGS: 18 19:50:00 -139.467226 1.243964 BFGS: 19 19:50:00 -139.626306 1.144514 BFGS: 20 19:50:00 -139.771850 1.046907 BFGS: 21 19:50:00 -139.904112 0.951121 BFGS: 22 19:50:00 -140.023344 0.857135 BFGS: 23 19:50:00 -140.129798 0.764929 BFGS: 24 19:50:00 -140.223724 0.674482 BFGS: 25 19:50:00 -140.305371 0.585778 BFGS: 26 19:50:00 -140.374987 0.498802 BFGS: 27 19:50:00 -140.432820 0.413542 BFGS: 28 19:50:00 -140.479120 0.329993 BFGS: 29 19:50:00 -140.514139 0.248159 BFGS: 30 19:50:00 -140.538139 0.168066 BFGS: 31 19:50:00 -140.551405 0.089798 BFGS: 32 19:50:00 -140.554532 0.031270 BFGS: 33 19:50:00 -140.554568 0.031657 BFGS: 34 19:50:01 -140.554923 0.030262 BFGS: 35 19:50:01 -140.555240 0.045664 BFGS: 36 19:50:01 -140.555766 0.066646 BFGS: 37 19:50:01 -140.556339 0.069605 BFGS: 38 19:50:01 -140.556938 0.048153 BFGS: 39 19:50:01 -140.557278 0.018317 BFGS: 40 19:50:01 -140.557382 0.010886 BFGS: 41 19:50:01 -140.557413 0.009718 BFGS: 42 19:50:01 -140.557448 0.011807 BFGS: 43 19:50:01 -140.557526 0.013947 BFGS: 44 19:50:01 -140.557668 0.014178 BFGS: 45 19:50:01 -140.557858 0.010661 BFGS: 46 19:50:01 -140.557995 0.011075 BFGS: 47 19:50:01 -140.558046 0.009253 BFGS: 48 19:50:01 -140.558067 0.006631 BFGS: 49 19:50:01 -140.558090 0.006815 BFGS: 50 19:50:01 -140.558128 0.011087 BFGS: 51 19:50:01 -140.558187 0.015674 BFGS: 52 19:50:01 -140.558269 0.018166 BFGS: 53 19:50:01 -140.558361 0.015591 BFGS: 54 19:50:01 -140.558434 0.008101 BFGS: 55 19:50:01 -140.558470 0.006617 BFGS: 56 19:50:01 -140.558482 0.005332 BFGS: 57 19:50:01 -140.558490 0.005325 BFGS: 58 19:50:01 -140.558509 0.006604 BFGS: 59 19:50:01 -140.558557 0.008923 BFGS: 60 19:50:01 -140.558721 0.016090 BFGS: 61 19:50:01 -140.559432 0.056341 BFGS: 62 19:50:02 -140.559575 0.112627 BFGS: 63 19:50:02 -140.561740 0.090855 BFGS: 64 19:50:02 -140.567876 0.083363 BFGS: 65 19:50:02 -140.576042 0.087934 BFGS: 66 19:50:02 -140.583387 0.056415 BFGS: 67 19:50:02 -140.584407 0.044121 BFGS: 68 19:50:02 -140.584487 0.042594 BFGS: 69 19:50:02 -140.584615 0.043245 BFGS: 70 19:50:02 -140.584865 0.043924 BFGS: 71 19:50:02 -140.587628 0.042569 BFGS: 72 19:50:02 -140.589473 0.030014 BFGS: 73 19:50:02 -140.590821 0.015094 BFGS: 74 19:50:02 -140.591091 0.003618 BFGS: 75 19:50:02 -140.591104 0.000223 BFGS: 76 19:50:02 -140.591104 0.000043 BFGS: 77 19:50:02 -140.591104 0.000013 BFGS: 78 19:50:02 -140.591104 0.000004 BFGS: 79 19:50:02 -140.591104 0.000000 BFGS: 80 19:50:02 -140.591104 0.000000 BFGS: 81 19:50:02 -140.591104 0.000000 BFGS: 82 19:50:02 -140.591104 0.000000 Minimization converged after 82 steps. Maximum force component: 3.4949503236603507e-09 eV/Angstrom Maximum stress component: 5.371875244896743e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.27409963e-01 2.50000000e-01] [0.00000000e+00 1.72590037e-01 7.50000000e-01] [5.00000000e-01 3.27409963e-01 2.50000000e-01] [5.00000000e-01 6.72590037e-01 7.50000000e-01] [2.60055679e-01 8.11079667e-02 2.50000000e-01] [7.39944321e-01 9.18892033e-01 7.50000000e-01] [7.39944321e-01 8.11079667e-02 2.50000000e-01] [2.60055679e-01 9.18892033e-01 7.50000000e-01] [7.60055679e-01 5.81107967e-01 2.50000000e-01] [2.39944321e-01 4.18892033e-01 7.50000000e-01] [2.39944321e-01 5.81107967e-01 2.50000000e-01] [7.60055679e-01 4.18892033e-01 7.50000000e-01] [0.00000000e+00 6.43317307e-01 9.35748942e-01] [1.35071648e-36 3.56682693e-01 4.35748942e-01] [0.00000000e+00 6.43317307e-01 5.64251058e-01] [2.55413875e-37 3.56682693e-01 6.42510576e-02] [5.00000000e-01 1.43317307e-01 9.35748942e-01] [5.00000000e-01 8.56682693e-01 4.35748942e-01] [5.00000000e-01 1.43317307e-01 5.64251058e-01] [5.00000000e-01 8.56682693e-01 6.42510576e-02]] cellpar = Cell([[5.3655503447808455, -2.538519388511464e-36, 0.0], [-3.7215097265058575e-36, 9.325873314184133, 0.0], [0.0, 0.0, 8.63523647456467]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.39466741e-45 3.49495032e-09 1.06437507e-31] [ 1.39466741e-45 -3.49495032e-09 -1.59656261e-31] [-1.39466741e-45 3.49495032e-09 -1.06437507e-31] [ 1.39466741e-45 -3.49495032e-09 1.59656261e-31] [-3.11201178e-09 -1.52357357e-09 2.12875014e-31] [ 3.11201178e-09 1.52357357e-09 -2.12875014e-31] [ 3.11201178e-09 -1.52357357e-09 1.06437507e-31] [-3.11201178e-09 1.52357357e-09 7.98281304e-32] [-3.11201178e-09 -1.52357357e-09 -1.06437507e-31] [ 3.11201178e-09 1.52357357e-09 1.33046884e-31] [ 3.11201178e-09 -1.52357357e-09 -1.06437507e-31] [-3.11201178e-09 1.52357357e-09 1.59656261e-31] [ 5.65368428e-47 -1.41677833e-10 7.25621490e-11] [-5.65368428e-47 1.41677833e-10 7.25621490e-11] [ 5.65368428e-47 -1.41677833e-10 -7.25621490e-11] [-5.65368428e-47 1.41677833e-10 -7.25621490e-11] [ 5.65368428e-47 -1.41677833e-10 7.25621490e-11] [-5.65368428e-47 1.41677833e-10 7.25621490e-11] [ 5.65368428e-47 -1.41677833e-10 -7.25621490e-11] [-5.65368428e-47 1.41677833e-10 -7.25621490e-11]] stress = [-5.37187524e-11 -1.00935026e-11 5.28657549e-11 0.00000000e+00 0.00000000e+00 -1.23164820e-34] energy per atom = -5.857962659073169 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0